rdkit


Namerdkit JSON
Version 2024.3.3 PyPI version JSON
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home_pagehttps://github.com/kuelumbus/rdkit-pypi
SummaryA collection of chemoinformatics and machine-learning software written in C++ and Python
upload_time2024-07-05 10:07:35
maintainerNone
docs_urlNone
authorChristopher Kuenneth
requires_pythonNone
licenseBSD-3-Clause
keywords
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            # 🔥 RDKit Python Wheels

This repository holds the code to build [RDKit](https://github.com/rdkit/rdkit) platform wheels for Linux, macOS, and Windows on Github Action and Circle CI. The wheels contain the compiled platform-specific dynamic libraries (`*.so`, `*.dylib`, and `*.dll`) and are available at [PyPI](https://pypi.org/project/rdkit/). RDKit can easily be installed using

```sh
pip install rdkit
```

**NOTE:** Older versions of RDKit might be available at the [`rdkit-pypi`](https://pypi.org/project/rdkit-pypi/) PyPI repository (`pip install rdkit-pypi`). `rdkit-pypi` is the old name of this project at PyPI. Future RDKit versions will be available at the `rdkit` PyPI repository. Please update your dependencies, i.e., change `rdkit-pypi` to `rdkit`.

Please open an issue if you find something missing or not working as expected.


[![PyPI version shields.io](https://img.shields.io/pypi/v/rdkit.svg?style=for-the-badge&logo=PyPI&logoColor=blue)](https://pypi.python.org/pypi/rdkit/)
[![PyPI download day](https://img.shields.io/pypi/dm/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)
[![PyPI download month](https://img.shields.io/pypi/dw/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)
[![PyPI download day](https://img.shields.io/pypi/dd/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)
![GitHub Repo stars](https://img.shields.io/github/stars/kuelumbus/rdkit-pypi?style=for-the-badge&logo=github)
## Available Builds

| OS      | Arch    | Bit | Conditions                                          | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | CI             |
| ------- | ------- | --- | --------------------------------------------------- | --- | --- | ---- | ---- | ---- | -------------- |
| Linux   | intel   | 64  | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | ✔️   | ✔️   | ✔️    | ✔️    | ✔️    | Github Actions |
| Linux   | aarch64 | 64  | glibc >= 2.17 (e.g., Raspberry Pi, ...)             | ✔️   | ✔️   | ✔️    | ✔️    | ✔️    | Circle CI      |
| macOS   | intel   | 64  | >= macOS 10.13                                      | ✔️   | ✔️   | ✔️    | ✔️    | ✔️    | Github Actions |
| macOS   | armv8   | 64  | >= macOS 11, M1 hardware                            | ✔️   | ✔️   | ✔️    | ✔️    | ✔️    | Cirrus CI Actions |
| Windows | intel   | 64  |                                                     | ✔️   | ✔️   | ✔️    | ✔️    | ✔️    | Github Actions |

## Installation

### PIP

```bash
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
```

### [Poetry](https://python-poetry.org/)

```bash
poetry add rdkit
poetry run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
```

## Local builds on Linux

`cibuildwheel` requires `patchelf` (`apt install patchelf`)

```bash
python3 -m pip install cibuildwheel

git clone https://github.com/kuelumbus/rdkit-pypi.git
cd rdkit-pypi

CIBW_BUILD=cp38-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
```

Replace `cp38-manylinux_x86_64` with `cp39-manylinux_x86_64`, `cp310-manylinux_x86_64`, `cp311-manylinux_x86_64`, or `cp312-manylinux_x86_64` to build for different Python versions.

            

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    "description": "# \ud83d\udd25 RDKit Python Wheels\n\nThis repository holds the code to build [RDKit](https://github.com/rdkit/rdkit) platform wheels for Linux, macOS, and Windows on Github Action and Circle CI. The wheels contain the compiled platform-specific dynamic libraries (`*.so`, `*.dylib`, and `*.dll`) and are available at [PyPI](https://pypi.org/project/rdkit/). RDKit can easily be installed using\n\n```sh\npip install rdkit\n```\n\n**NOTE:** Older versions of RDKit might be available at the [`rdkit-pypi`](https://pypi.org/project/rdkit-pypi/) PyPI repository (`pip install rdkit-pypi`). `rdkit-pypi` is the old name of this project at PyPI. Future RDKit versions will be available at the `rdkit` PyPI repository. Please update your dependencies, i.e., change `rdkit-pypi` to `rdkit`.\n\nPlease open an issue if you find something missing or not working as expected.\n\n\n[![PyPI version shields.io](https://img.shields.io/pypi/v/rdkit.svg?style=for-the-badge&logo=PyPI&logoColor=blue)](https://pypi.python.org/pypi/rdkit/)\n[![PyPI download day](https://img.shields.io/pypi/dm/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)\n[![PyPI download month](https://img.shields.io/pypi/dw/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)\n[![PyPI download day](https://img.shields.io/pypi/dd/rdkit.svg?style=for-the-badge&logo=PyPI)](https://pypi.python.org/pypi/rdkit/)\n![GitHub Repo stars](https://img.shields.io/github/stars/kuelumbus/rdkit-pypi?style=for-the-badge&logo=github)\n## Available Builds\n\n| OS      | Arch    | Bit | Conditions                                          | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | CI             |\n| ------- | ------- | --- | --------------------------------------------------- | --- | --- | ---- | ---- | ---- | -------------- |\n| Linux   | intel   | 64  | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | \u2714\ufe0f   | \u2714\ufe0f   | \u2714\ufe0f    | \u2714\ufe0f    | \u2714\ufe0f    | Github Actions |\n| Linux   | aarch64 | 64  | glibc >= 2.17 (e.g., Raspberry Pi, ...)             | \u2714\ufe0f   | \u2714\ufe0f   | \u2714\ufe0f    | \u2714\ufe0f    | \u2714\ufe0f    | Circle CI      |\n| macOS   | intel   | 64  | >= macOS 10.13                                      | \u2714\ufe0f   | \u2714\ufe0f   | \u2714\ufe0f    | \u2714\ufe0f    | \u2714\ufe0f    | Github Actions |\n| macOS   | armv8   | 64  | >= macOS 11, M1 hardware                            | \u2714\ufe0f   | \u2714\ufe0f   | \u2714\ufe0f    | \u2714\ufe0f    | \u2714\ufe0f    | Cirrus CI Actions |\n| Windows | intel   | 64  |                                                     | \u2714\ufe0f   | \u2714\ufe0f   | \u2714\ufe0f    | \u2714\ufe0f    | \u2714\ufe0f    | Github Actions |\n\n## Installation\n\n### PIP\n\n```bash\npython -m pip install rdkit\npython -c \"from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))\"\n```\n\n### [Poetry](https://python-poetry.org/)\n\n```bash\npoetry add rdkit\npoetry run python -c \"from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))\"\n```\n\n## Local builds on Linux\n\n`cibuildwheel` requires `patchelf` (`apt install patchelf`)\n\n```bash\npython3 -m pip install cibuildwheel\n\ngit clone https://github.com/kuelumbus/rdkit-pypi.git\ncd rdkit-pypi\n\nCIBW_BUILD=cp38-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml\n```\n\nReplace `cp38-manylinux_x86_64` with `cp39-manylinux_x86_64`, `cp310-manylinux_x86_64`, `cp311-manylinux_x86_64`, or `cp312-manylinux_x86_64` to build for different Python versions.\n",
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